smutao / LModeA-nanoLinks
calculate chemical bond strength in solids, surfaces and molecules
☆23Updated 3 months ago
Alternatives and similar repositories for LModeA-nano
Users that are interested in LModeA-nano are comparing it to the libraries listed below
Sorting:
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 2 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Tracking citations of atomistic simulation engines☆26Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated this week
- ☆15Updated 3 years ago
- ☆33Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆49Updated 2 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- ☆19Updated 7 years ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆20Updated 5 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆23Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated 3 weeks ago
- A Computational Chemistry DataBase☆45Updated 4 years ago
- Tutorials showcasing various capabilities of Libra☆24Updated this week
- Quick Reaction Coordinate using Python☆39Updated last year
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆46Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆54Updated this week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆35Updated last week
- Extended conductor-like polarizable continuum solvation model☆21Updated 9 months ago
- Basis set optimization library for quantum chemistry☆35Updated 5 months ago
- ☆17Updated 4 years ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Updated 7 years ago
- A Python script for rendering cube files generated by Psi4☆19Updated 8 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated this week
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆21Updated 10 months ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆23Updated 2 years ago